ACCESSION: MSBNK-HBM4EU-HB001625
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Sulfamethoxazole
CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H11N3O3S
CH$EXACT_MASS: 253.0521
CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N
CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
CH$LINK: CAS
723-46-6
CH$LINK: CHEBI
9332
CH$LINK: KEGG
D00447
CH$LINK: PUBCHEM
CID:5329
CH$LINK: INCHIKEY
JLKIGFTWXXRPMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5138
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.620 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1022
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-052f-9400000000-7a50ead2b226cbfffc65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.82
71.0602 C3H7N2+ 1 71.0604 -2.7
72.0443 C3H6NO+ 1 72.0444 -1.43
80.0495 C5H6N+ 1 80.0495 -0.22
92.0495 C6H6N+ 1 92.0495 0.69
93.0573 C6H7N+ 1 93.0573 -0.14
94.0652 C6H8N+ 1 94.0651 1.15
99.0553 C4H7N2O+ 1 99.0553 0.37
107.0605 C6H7N2+ 1 107.0604 1.03
108.0444 C6H6NO+ 1 108.0444 0.53
110.0601 C6H8NO+ 1 110.06 0.42
118.0525 C7H6N2+ 1 118.0525 -0.62
119.0603 C7H7N2+ 1 119.0604 -0.59
120.0557 C6H6N3+ 1 120.0556 0.34
131.0606 C8H7N2+ 1 131.0604 1.54
132.0682 C8H8N2+ 1 132.0682 0.14
143.06 C9H7N2+ 1 143.0604 -2.39
146.0714 C8H8N3+ 1 146.0713 0.79
147.0792 C8H9N3+ 1 147.0791 0.47
156.0116 C6H6NO2S+ 1 156.0114 1.73
160.087 C9H10N3+ 1 160.0869 0.17
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
65.0384 236214.9 420
71.0602 1402.6 2
72.0443 6008.6 10
80.0495 67042.5 119
92.0495 560614.6 999
93.0573 103806.6 184
94.0652 3430.3 6
99.0553 48526.3 86
107.0605 11530 20
108.0444 355914.2 634
110.0601 53249.2 94
118.0525 1564.4 2
119.0603 3106.6 5
120.0557 7619.7 13
131.0606 2071.4 3
132.0682 2659.4 4
143.06 2187.2 3
146.0714 16283.4 29
147.0792 11166 19
156.0116 3295 5
160.087 6686.9 11
//
